methyl (2S,4S)-4-(2-methoxypyrimidine-5-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 366392
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cnc(nc2)OC)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnc(nc1)OC
• InChI: InChI=1S/C13H18N4O4/c1-17-7-9(4-10(17)12(19)20-2)16-11(18)8-5-14-13(21-3)15-6-8/h5-6,9-10H,4,7H2,1-3H3,(H,16,18)/t9-,10-/m0/s1
• InChIKey: FNENLHWWWMJNKE-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2-methoxypyrimidine-5-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2-methoxypyrimidine-5-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(2-methoxypyrimidin-5-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.318581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9078883
• LogD (pH = 7.4): -0.5590371
• Log P: -0.5521534
• 摩尔折射率: 74.2913 cm^3
• 极化性: 28.471045 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.89
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5